#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:18:02 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705720
loop_
_publ_author_name
'Koehne, Ingo'
'Lik, Artur'
'Gerstel, Miriam'
'Bruhn, Clemens'
'Reithmaier, Johann Peter'
'Benyoucef, Mohamed'
'Pietschnig, Rudolf'
_publ_section_title
;
 Functionalised phosphonate ester supported lanthanide (Ln = La, Nd, Dy,
 Er) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16683
_journal_page_last               16692
_journal_paper_doi               10.1039/d0dt03047c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C63 H72 Br3 Cl3 Er O9 P3, C4 H8 O'
_chemical_formula_sum            'C67 H80 Br3 Cl3 Er O10 P3'
_chemical_formula_weight         1651.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.243(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3578(6)
_cell_length_b                   16.3493(6)
_cell_length_c                   22.3921(6)
_cell_measurement_reflns_used    44914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.82
_cell_measurement_theta_min      2.29
_cell_volume                     7072.3(4)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Mercury (P. A. Wood et al., 2020)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.83, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26810
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.984
_diffrn_reflns_theta_min         2.287
_exptl_absorpt_coefficient_mu    6.311
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.1046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.054
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1328P)²+11.9508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10927
_reflns_number_total             12928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03047c2.cif
_cod_data_source_block           sv0773
_cod_depositor_comments
'Adding full bibliography for 7705708--7705721.cif.'
_cod_database_code               7705720
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.230
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H39A,H39B,H39C} of C39, All C(H,H) groups
 At 1.5 times of:
  {H20A,H20B,H20C} of C20, {H18A,H18B,H18C} of C18, {H17A,H17B,H17C} of C17,
  {H21A,H21B,H21C} of C21, {H38A,H38B,H38C} of C38, {H59A,H59B,H59C} of C59,
  {H60A,H60B,H60C} of C60, {H62A,H62B,H62C} of C62, {H63A,H63B,H63C} of C63,
  {H42A,H42B,H42C} of C42, {H41A,H41B,H41C} of C41
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C37(H37), C40(H40), C58(H58), C61(H61)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C43(H43A,H43B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35),
  C46(H46), C47(H47), C48(H48), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.18808(2) 0.16873(2) 0.46669(2) 0.03339(12) Uani 1 1 d . . . . .
P1 P 0.09309(7) 0.34871(8) 0.45912(7) 0.0368(3) Uani 1 1 d . . . . .
C1 C 0.1479(3) 0.4077(3) 0.4334(3) 0.0369(11) Uani 1 1 d . . . . .
H1A H 0.196651 0.393392 0.462068 0.044 Uiso 1 1 calc R . . . .
H1B H 0.138559 0.391412 0.387778 0.044 Uiso 1 1 calc R . . . .
Br1 Br 0.11181(5) 0.78523(4) 0.44076(4) 0.0643(2) Uani 1 1 d . . . . .
O1 O 0.11654(19) 0.2623(2) 0.47603(19) 0.0377(8) Uani 1 1 d . . . . .
Cl1 Cl 0.09361(8) 0.05876(9) 0.41679(7) 0.0457(3) Uani 1 1 d . . . . .
Br2 Br 0.54417(3) -0.00209(3) 0.90407(3) 0.04073(16) Uani 1 1 d . . . . .
P2 P 0.22534(7) 0.10253(8) 0.63519(7) 0.0367(3) Uani 1 1 d . . . . .
C2 C 0.1401(3) 0.5000(3) 0.4350(3) 0.0370(11) Uani 1 1 d . . . . .
O2 O 0.0946(2) 0.4000(2) 0.5180(2) 0.0412(9) Uani 1 1 d . . . . .
Cl2 Cl 0.16034(7) 0.23152(8) 0.35011(6) 0.0377(3) Uani 1 1 d . . . . .
Br3 Br 0.61366(4) 0.28610(4) 0.39421(4) 0.0540(2) Uani 1 1 d . . . . .
P3 P 0.31612(7) 0.08724(8) 0.42168(7) 0.0351(3) Uani 1 1 d . . . . .
C3 C 0.0933(3) 0.5406(4) 0.3779(3) 0.0401(12) Uani 1 1 d . . . . .
O3 O 0.0170(2) 0.3525(2) 0.4052(2) 0.0477(10) Uani 1 1 d . . . . .
Cl3 Cl 0.28698(7) 0.27510(7) 0.53268(6) 0.0372(3) Uani 1 1 d . . . . .
O4 O 0.2095(2) 0.1154(2) 0.56468(19) 0.0434(9) Uani 1 1 d . . . . .
C4 C 0.0525(3) 0.4992(4) 0.3180(3) 0.0465(14) Uani 1 1 d . . . . .
H4 H 0.057153 0.441650 0.316006 0.056 Uiso 1 1 calc R . . . .
C7 C 0.0364(4) 0.6676(4) 0.3211(4) 0.0533(16) Uani 1 1 d . . . . .
H7 H 0.030991 0.725236 0.321306 0.064 Uiso 1 1 calc R . . . .
O7 O 0.2698(2) 0.0922(2) 0.45671(19) 0.0372(8) Uani 1 1 d . . . . .
O6 O 0.2470(2) 0.0128(2) 0.6580(2) 0.0438(9) Uani 1 1 d . . . . .
C6 C -0.0016(4) 0.6251(5) 0.2657(3) 0.0563(16) Uani 1 1 d . . . . .
H6 H -0.034243 0.652741 0.227948 0.068 Uiso 1 1 calc R . . . .
O5 O 0.1636(2) 0.1195(3) 0.6535(2) 0.0520(10) Uani 1 1 d . . . . .
C5 C 0.0071(3) 0.5391(5) 0.2635(3) 0.0530(15) Uani 1 1 d . . . . .
H5 H -0.018847 0.509626 0.224022 0.064 Uiso 1 1 calc R . . . .
C9 C 0.1230(3) 0.6692(4) 0.4390(3) 0.0462(14) Uani 1 1 d . . . . .
O9 O 0.3873(2) 0.0458(2) 0.46371(19) 0.0382(8) Uani 1 1 d . . . . .
O10 O 0.2117(4) -0.1681(4) 0.7442(3) 0.0885(19) Uani 1 1 d . . . . .
C10 C 0.1686(3) 0.6297(4) 0.4960(3) 0.0439(13) Uani 1 1 d . . . . .
C11 C 0.2045(4) 0.6720(4) 0.5576(3) 0.0480(14) Uani 1 1 d . . . . .
H11 H 0.197431 0.729067 0.559812 0.058 Uiso 1 1 calc R . . . .
C12 C 0.2483(4) 0.6316(4) 0.6128(3) 0.0514(15) Uani 1 1 d . . . . .
H12 H 0.271236 0.660254 0.653283 0.062 Uiso 1 1 calc R . . . .
C13 C 0.2597(3) 0.5468(4) 0.6097(3) 0.0500(14) Uani 1 1 d . . . . .
H13 H 0.291139 0.518940 0.648012 0.060 Uiso 1 1 calc R . . . .
C14 C 0.2264(3) 0.5050(4) 0.5529(3) 0.0430(13) Uani 1 1 d . . . . .
H14 H 0.235136 0.448116 0.552153 0.052 Uiso 1 1 calc R . . . .
C16 C 0.0693(4) 0.3757(4) 0.5669(3) 0.0470(14) Uani 1 1 d . . . . .
H16 H 0.026381 0.342124 0.545127 0.056 Uiso 1 1 calc R . . . .
C15 C 0.1780(3) 0.5437(4) 0.4937(3) 0.0406(12) Uani 1 1 d . . . . .
C17 C 0.0526(4) 0.4547(5) 0.5918(3) 0.0555(16) Uani 1 1 d . . . . .
H17A H 0.012648 0.480623 0.556424 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.092606 0.491477 0.605873 0.083 Uiso 1 1 calc GR . . . .
H17C H 0.041834 0.443222 0.629354 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.1250(6) 0.3260(5) 0.6205(4) 0.073(2) Uani 1 1 d . . . . .
H18A H 0.130724 0.273620 0.602152 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.111467 0.316127 0.656516 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.168815 0.356230 0.637387 0.110 Uiso 1 1 calc GR . . . .
C19 C -0.0212(3) 0.2807(4) 0.3661(3) 0.0472(14) Uani 1 1 d . . . . .
H19 H 0.012991 0.239954 0.364627 0.057 Uiso 1 1 calc R . . . .
C20 C -0.0609(7) 0.2428(9) 0.3998(5) 0.121(5) Uani 1 1 d . . . . .
H20A H -0.091232 0.283950 0.405672 0.181 Uiso 1 1 calc GR . . . .
H20B H -0.028663 0.221912 0.443046 0.181 Uiso 1 1 calc GR . . . .
H20C H -0.089058 0.197649 0.372883 0.181 Uiso 1 1 calc GR . . . .
C22 C 0.2901(3) 0.1727(3) 0.6871(3) 0.0369(11) Uani 1 1 d . . . . .
H22A H 0.305396 0.206592 0.659154 0.044 Uiso 1 1 calc R . . . .
H22B H 0.268871 0.209850 0.708267 0.044 Uiso 1 1 calc R . . . .
C21 C -0.0644(6) 0.3091(6) 0.2982(4) 0.088(3) Uani 1 1 d . . . . .
H21A H -0.034463 0.328348 0.277919 0.132 Uiso 1 1 calc GR . . . .
H21B H -0.094191 0.354021 0.299463 0.132 Uiso 1 1 calc GR . . . .
H21C H -0.093152 0.263844 0.272103 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.4110(3) 0.1157(3) 0.7289(3) 0.0363(11) Uani 1 1 d . . . . .
C23 C 0.3531(3) 0.1326(3) 0.7407(3) 0.0351(11) Uani 1 1 d . . . . .
C25 C 0.4154(3) 0.1360(3) 0.6683(3) 0.0405(12) Uani 1 1 d . . . . .
H25 H 0.377176 0.162179 0.634138 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4730(3) 0.1187(4) 0.6586(3) 0.0456(13) Uani 1 1 d . . . . .
H26 H 0.474654 0.133899 0.618306 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5297(3) 0.0787(4) 0.7077(3) 0.0467(13) Uani 1 1 d . . . . .
H27 H 0.569245 0.066157 0.700216 0.056 Uiso 1 1 calc R . . . .
C28 C 0.5284(3) 0.0580(4) 0.7656(3) 0.0436(13) Uani 1 1 d . . . . .
H28 H 0.567609 0.031371 0.798253 0.052 Uiso 1 1 calc R . . . .
C29 C 0.4708(3) 0.0745(3) 0.7792(3) 0.0375(11) Uani 1 1 d . . . . .
C30 C 0.4668(3) 0.0529(3) 0.8388(3) 0.0370(11) Uani 1 1 d . . . . .
C31 C 0.4102(3) 0.0706(3) 0.8514(3) 0.0336(10) Uani 1 1 d . . . . .
C32 C 0.4073(3) 0.0506(3) 0.9129(3) 0.0370(11) Uani 1 1 d . . . . .
H32 H 0.445527 0.023823 0.946557 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3510(3) 0.0693(3) 0.9236(3) 0.0409(12) Uani 1 1 d . . . . .
H33 H 0.350667 0.056689 0.964931 0.049 Uiso 1 1 calc R . . . .
C34 C 0.2929(3) 0.1074(4) 0.8736(3) 0.0416(12) Uani 1 1 d . . . . .
H34 H 0.253268 0.119213 0.881146 0.050 Uiso 1 1 calc R . . . .
C35 C 0.2933(3) 0.1272(3) 0.8151(3) 0.0388(11) Uani 1 1 d . . . . .
H35 H 0.253695 0.152989 0.782284 0.047 Uiso 1 1 calc R . . . .
C36 C 0.3518(3) 0.1105(3) 0.8011(3) 0.0351(11) Uani 1 1 d . . . . .
C37 C 0.0998(4) 0.0723(6) 0.6334(6) 0.090(3) Uani 1 1 d . . . . .
H37 H 0.110110 0.012719 0.642246 0.108 Uiso 1 1 calc R . . . .
C38 C 0.0673(6) 0.1074(8) 0.6779(6) 0.105(4) Uani 1 1 d . . . . .
H38A H 0.052323 0.163818 0.664674 0.158 Uiso 1 1 calc GR . . . .
H38B H 0.101615 0.106448 0.724027 0.158 Uiso 1 1 calc GR . . . .
H38C H 0.027236 0.074056 0.673017 0.158 Uiso 1 1 calc GR . . . .
C39 C 0.0536(7) 0.0855(11) 0.5677(6) 0.135(6) Uani 1 1 d . . . . .
H39A H 0.075022 0.068633 0.538764 0.161 Uiso 1 1 calc GR . . . .
H39B H 0.041755 0.143773 0.560927 0.161 Uiso 1 1 calc GR . . . .
H39C H 0.011402 0.053483 0.557303 0.161 Uiso 1 1 calc GR . . . .
C40 C 0.2875(4) -0.0364(4) 0.6325(4) 0.0561(16) Uani 1 1 d . . . . .
H40 H 0.316061 0.000277 0.618190 0.067 Uiso 1 1 calc R . . . .
C41 C 0.3346(4) -0.0879(5) 0.6908(5) 0.070(2) Uani 1 1 d . . . . .
H41A H 0.306387 -0.121614 0.706120 0.105 Uiso 1 1 calc GR . . . .
H41B H 0.364512 -0.052004 0.726603 0.105 Uiso 1 1 calc GR . . . .
H41C H 0.363154 -0.123405 0.677177 0.105 Uiso 1 1 calc GR . . . .
C42 C 0.2393(5) -0.0860(5) 0.5748(4) 0.071(2) Uani 1 1 d . . . . .
H42A H 0.213217 -0.049563 0.537696 0.106 Uiso 1 1 calc GR . . . .
H42B H 0.207000 -0.116129 0.587290 0.106 Uiso 1 1 calc GR . . . .
H42C H 0.266099 -0.124834 0.561652 0.106 Uiso 1 1 calc GR . . . .
C43 C 0.3343(3) 0.1876(3) 0.4003(3) 0.0368(11) Uani 1 1 d . . . . .
H43A H 0.298026 0.200602 0.355790 0.044 Uiso 1 1 calc R . . . .
H43B H 0.328744 0.226784 0.431369 0.044 Uiso 1 1 calc R . . . .
C44 C 0.4040(3) 0.2050(3) 0.3995(3) 0.0377(11) Uani 1 1 d . . . . .
C45 C 0.4557(3) 0.2430(3) 0.4547(3) 0.0384(11) Uani 1 1 d . . . . .
C46 C 0.4489(3) 0.2552(3) 0.5146(3) 0.0412(12) Uani 1 1 d . . . . .
H46 H 0.408603 0.235862 0.517930 0.049 Uiso 1 1 calc R . . . .
C47 C 0.4994(3) 0.2945(4) 0.5679(3) 0.0463(13) Uani 1 1 d . . . . .
H47 H 0.493815 0.300717 0.607515 0.056 Uiso 1 1 calc R . . . .
C48 C 0.5584(4) 0.3251(3) 0.5640(3) 0.0484(14) Uani 1 1 d . . . . .
H48 H 0.592107 0.353796 0.600459 0.058 Uiso 1 1 calc R . . . .
C49 C 0.5679(3) 0.3140(4) 0.5081(3) 0.0470(14) Uani 1 1 d . . . . .
H49 H 0.608357 0.335545 0.506400 0.056 Uiso 1 1 calc R . . . .
C50 C 0.5187(3) 0.2709(3) 0.4518(3) 0.0417(12) Uani 1 1 d . . . . .
C51 C 0.5274(3) 0.2552(3) 0.3944(3) 0.0440(13) Uani 1 1 d . . . . .
C52 C 0.4789(3) 0.2162(3) 0.3404(3) 0.0459(14) Uani 1 1 d . . . . .
C53 C 0.4866(4) 0.2008(4) 0.2812(4) 0.0524(16) Uani 1 1 d . . . . .
H53 H 0.528238 0.216963 0.278832 0.063 Uiso 1 1 calc R . . . .
C54 C 0.4366(4) 0.1637(4) 0.2282(4) 0.0553(17) Uani 1 1 d . . . . .
H54 H 0.443626 0.154283 0.189619 0.066 Uiso 1 1 calc R . . . .
C55 C 0.3742(4) 0.1391(4) 0.2300(3) 0.0539(16) Uani 1 1 d . . . . .
H55 H 0.339412 0.113247 0.192591 0.065 Uiso 1 1 calc R . . . .
C56 C 0.3632(4) 0.1523(4) 0.2854(3) 0.0467(14) Uani 1 1 d . . . . .
H56 H 0.320655 0.135578 0.285462 0.056 Uiso 1 1 calc R . . . .
C57 C 0.4141(3) 0.1902(3) 0.3424(3) 0.0400(12) Uani 1 1 d . . . . .
C58 C 0.3865(3) -0.0419(3) 0.4808(3) 0.0412(12) Uani 1 1 d . . . . .
H58 H 0.337568 -0.059140 0.468337 0.049 Uiso 1 1 calc R . . . .
C59 C 0.4270(4) -0.0497(4) 0.5542(3) 0.0548(16) Uani 1 1 d . . . . .
H59A H 0.420562 -0.104667 0.568108 0.082 Uiso 1 1 calc GR . . . .
H59B H 0.410581 -0.008963 0.576327 0.082 Uiso 1 1 calc GR . . . .
H59C H 0.476188 -0.040551 0.565971 0.082 Uiso 1 1 calc GR . . . .
C60 C 0.4151(4) -0.0906(4) 0.4415(4) 0.0539(16) Uani 1 1 d . . . . .
H60A H 0.387944 -0.079647 0.394340 0.081 Uiso 1 1 calc GR . . . .
H60B H 0.412654 -0.149007 0.450093 0.081 Uiso 1 1 calc GR . . . .
H60C H 0.463437 -0.075035 0.454279 0.081 Uiso 1 1 calc GR . . . .
C61 C 0.2086(3) 0.0123(4) 0.3256(3) 0.0471(14) Uani 1 1 d . . . . .
H61 H 0.180666 0.057719 0.331997 0.056 Uiso 1 1 calc R . . . .
C62 C 0.1917(6) 0.0033(6) 0.2539(4) 0.085(3) Uani 1 1 d . . . . .
H62A H 0.143043 -0.012685 0.229775 0.128 Uiso 1 1 calc GR . . . .
H62B H 0.221370 -0.038823 0.248323 0.128 Uiso 1 1 calc GR . . . .
H62C H 0.199483 0.055508 0.236677 0.128 Uiso 1 1 calc GR . . . .
C63 C 0.1971(4) -0.0649(4) 0.3555(3) 0.0522(15) Uani 1 1 d . . . . .
H63A H 0.147546 -0.077850 0.335857 0.078 Uiso 1 1 calc GR . . . .
H63B H 0.213622 -0.057671 0.403244 0.078 Uiso 1 1 calc GR . . . .
H63C H 0.222514 -0.109829 0.346873 0.078 Uiso 1 1 calc GR . . . .
C64 C 0.2022(6) -0.0983(6) 0.7799(5) 0.083(3) Uani 1 1 d . . . . .
H64A H 0.152910 -0.092192 0.771146 0.099 Uiso 1 1 calc R . . . .
H64B H 0.218058 -0.047216 0.767038 0.099 Uiso 1 1 calc R . . . .
C65 C 0.2452(4) -0.1174(5) 0.8506(5) 0.075(2) Uani 1 1 d . . . . .
H65A H 0.224621 -0.093936 0.878900 0.090 Uiso 1 1 calc R . . . .
H65B H 0.292829 -0.096131 0.865167 0.090 Uiso 1 1 calc R . . . .
C66 C 0.2447(4) -0.2098(4) 0.8524(4) 0.066(2) Uani 1 1 d . . . . .
H66A H 0.284688 -0.231454 0.891390 0.080 Uiso 1 1 calc R . . . .
H66B H 0.201260 -0.231089 0.852315 0.080 Uiso 1 1 calc R . . . .
C67 C 0.2500(5) -0.2299(5) 0.7896(4) 0.072(2) Uani 1 1 d . . . . .
H67A H 0.298956 -0.229452 0.796435 0.086 Uiso 1 1 calc R . . . .
H67B H 0.230154 -0.284580 0.773347 0.086 Uiso 1 1 calc R . . . .
O8 O 0.2832(2) 0.0332(2) 0.35829(19) 0.0412(9) Uani 1 1 d . . . . .
C8 C 0.0847(3) 0.6278(4) 0.3794(3) 0.0465(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 Cl1 94.49(10) . . ?
O1 Er1 Cl2 87.25(10) . . ?
O1 Er1 Cl3 84.99(10) . . ?
O1 Er1 O7 170.83(14) . . ?
Cl1 Er1 Cl2 92.22(4) . . ?
Cl1 Er1 Cl3 172.79(4) . . ?
Cl2 Er1 Cl3 94.93(4) . . ?
O4 Er1 O1 92.13(15) . . ?
O4 Er1 Cl1 87.00(11) . . ?
O4 Er1 Cl2 178.96(11) . . ?
O4 Er1 Cl3 85.84(10) . . ?
O4 Er1 O7 92.21(15) . . ?
O7 Er1 Cl1 93.80(10) . . ?
O7 Er1 Cl2 88.53(10) . . ?
O7 Er1 Cl3 87.28(10) . . ?
O1 P1 C1 113.4(2) . . ?
O1 P1 O2 114.4(2) . . ?
O1 P1 O3 111.1(2) . . ?
O2 P1 C1 101.7(2) . . ?
O2 P1 O3 105.9(2) . . ?
O3 P1 C1 109.7(3) . . ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 P1 115.7(4) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
P1 O1 Er1 142.5(2) . . ?
O4 P2 O6 112.6(2) . . ?
O4 P2 O5 114.8(2) . . ?
O4 P2 C22 111.3(2) . . ?
O6 P2 O5 104.3(2) . . ?
O6 P2 C22 110.6(2) . . ?
O5 P2 C22 102.7(3) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C15 120.7(5) . . ?
C15 C2 C1 120.0(5) . . ?
C16 O2 P1 127.4(4) . . ?
O7 P3 O9 113.4(2) . . ?
O7 P3 C43 110.8(2) . . ?
O7 P3 O8 111.3(2) . . ?
O9 P3 C43 106.9(2) . . ?
O9 P3 O8 104.4(2) . . ?
O8 P3 C43 109.8(2) . . ?
C2 C3 C4 123.0(6) . . ?
C2 C3 C8 119.6(5) . . ?
C4 C3 C8 117.4(5) . . ?
C19 O3 P1 123.7(4) . . ?
P2 O4 Er1 165.0(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(6) . . ?
C5 C4 H4 118.8 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(6) . . ?
C8 C7 H7 119.3 . . ?
P3 O7 Er1 142.9(2) . . ?
C40 O6 P2 122.2(4) . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C37 O5 P2 127.3(6) . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C10 C9 Br1 119.1(5) . . ?
C10 C9 C8 122.9(6) . . ?
C8 C9 Br1 118.0(4) . . ?
C58 O9 P3 117.3(3) . . ?
C67 O10 C64 109.6(7) . . ?
C9 C10 C11 122.3(6) . . ?
C9 C10 C15 118.6(6) . . ?
C15 C10 C11 119.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.1(6) . . ?
C15 C14 H14 119.0 . . ?
O2 C16 H16 109.8 . . ?
O2 C16 C17 105.4(5) . . ?
O2 C16 C18 108.8(6) . . ?
C17 C16 H16 109.8 . . ?
C17 C16 C18 113.3(5) . . ?
C18 C16 H16 109.8 . . ?
C2 C15 C10 120.1(5) . . ?
C2 C15 C14 122.6(5) . . ?
C10 C15 C14 117.3(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19 108.7 . . ?
O3 C19 C20 108.6(6) . . ?
C20 C19 H19 108.7 . . ?
C21 C19 O3 107.7(6) . . ?
C21 C19 H19 108.7 . . ?
C21 C19 C20 114.4(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C22 H22A 108.6 . . ?
P2 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 P2 114.5(4) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 C25 123.4(5) . . ?
C23 C24 C29 120.0(5) . . ?
C25 C24 C29 116.6(5) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 C36 120.7(5) . . ?
C36 C23 C22 119.6(5) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.3(6) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C24 118.5(5) . . ?
C28 C29 C30 124.3(5) . . ?
C30 C29 C24 117.2(5) . . ?
C29 C30 Br2 117.3(4) . . ?
C31 C30 Br2 119.3(4) . . ?
C31 C30 C29 123.3(5) . . ?
C30 C31 C32 123.0(5) . . ?
C30 C31 C36 118.5(5) . . ?
C36 C31 C32 118.4(5) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(5) . . ?
C36 C35 H35 119.0 . . ?
C23 C36 C31 120.2(5) . . ?
C23 C36 C35 122.3(5) . . ?
C31 C36 C35 117.5(5) . . ?
O5 C37 H37 110.8 . . ?
O5 C37 C38 102.9(9) . . ?
C38 C37 H37 110.8 . . ?
C39 C37 O5 113.0(8) . . ?
C39 C37 H37 110.8 . . ?
C39 C37 C38 108.1(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C40 H40 109.7 . . ?
O6 C40 C41 104.7(6) . . ?
O6 C40 C42 109.3(6) . . ?
C41 C40 H40 109.7 . . ?
C42 C40 H40 109.7 . . ?
C42 C40 C41 113.6(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P3 C43 H43A 107.4 . . ?
P3 C43 H43B 107.4 . . ?
H43A C43 H43B 106.9 . . ?
C44 C43 P3 119.8(4) . . ?
C44 C43 H43A 107.4 . . ?
C44 C43 H43B 107.4 . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 C57 120.6(5) . . ?
C57 C44 C43 120.5(5) . . ?
C44 C45 C46 122.2(5) . . ?
C44 C45 C50 119.8(5) . . ?
C46 C45 C50 118.0(5) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(6) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(6) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.3(6) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C45 117.3(5) . . ?
C51 C50 C45 118.3(6) . . ?
C51 C50 C49 124.4(6) . . ?
C50 C51 Br3 117.3(5) . . ?
C52 C51 Br3 119.1(5) . . ?
C52 C51 C50 123.5(6) . . ?
C51 C52 C53 124.1(6) . . ?
C51 C52 C57 118.4(5) . . ?
C53 C52 C57 117.5(6) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.2(7) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.4(6) . . ?
C57 C56 H56 119.3 . . ?
C44 C57 C52 119.4(6) . . ?
C44 C57 C56 122.6(6) . . ?
C56 C57 C52 118.0(5) . . ?
O9 C58 H58 109.0 . . ?
O9 C58 C59 107.4(5) . . ?
O9 C58 C60 108.0(5) . . ?
C59 C58 H58 109.0 . . ?
C60 C58 H58 109.0 . . ?
C60 C58 C59 114.2(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61 109.9 . . ?
C62 C61 C63 112.7(6) . . ?
C63 C61 H61 109.9 . . ?
O8 C61 H61 109.9 . . ?
O8 C61 C62 105.7(6) . . ?
O8 C61 C63 108.7(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O10 C64 H64A 110.8 . . ?
O10 C64 H64B 110.8 . . ?
O10 C64 C65 104.7(7) . . ?
H64A C64 H64B 108.9 . . ?
C65 C64 H64A 110.8 . . ?
C65 C64 H64B 110.8 . . ?
C64 C65 H65A 111.1 . . ?
C64 C65 H65B 111.1 . . ?
C64 C65 C66 103.4(7) . . ?
H65A C65 H65B 109.1 . . ?
C66 C65 H65A 111.1 . . ?
C66 C65 H65B 111.1 . . ?
C65 C66 H66A 111.6 . . ?
C65 C66 H66B 111.6 . . ?
H66A C66 H66B 109.4 . . ?
C67 C66 C65 100.9(7) . . ?
C67 C66 H66A 111.6 . . ?
C67 C66 H66B 111.6 . . ?
O10 C67 C66 105.4(7) . . ?
O10 C67 H67A 110.7 . . ?
O10 C67 H67B 110.7 . . ?
C66 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C61 O8 P3 123.5(4) . . ?
C7 C8 C3 118.6(6) . . ?
C9 C8 C3 118.1(5) . . ?
C9 C8 C7 123.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.234(4) . ?
Er1 Cl1 2.5746(14) . ?
Er1 Cl2 2.6270(12) . ?
Er1 Cl3 2.6472(13) . ?
Er1 O4 2.220(4) . ?
Er1 O7 2.235(4) . ?
P1 C1 1.792(6) . ?
P1 O1 1.493(4) . ?
P1 O2 1.551(4) . ?
P1 O3 1.559(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(7) . ?
Br1 C9 1.914(6) . ?
Br2 C30 1.902(5) . ?
P2 O4 1.482(4) . ?
P2 O6 1.557(4) . ?
P2 O5 1.563(5) . ?
P2 C22 1.791(6) . ?
C2 C3 1.408(8) . ?
C2 C15 1.409(8) . ?
O2 C16 1.468(7) . ?
Br3 C51 1.913(6) . ?
P3 O7 1.504(4) . ?
P3 O9 1.561(4) . ?
P3 C43 1.798(6) . ?
P3 O8 1.562(4) . ?
C3 C4 1.420(9) . ?
C3 C8 1.440(8) . ?
O3 C19 1.484(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.350(11) . ?
C7 C8 1.429(9) . ?
O6 C40 1.465(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.420(11) . ?
O5 C37 1.460(9) . ?
C5 H5 0.9500 . ?
C9 C10 1.392(9) . ?
C9 C8 1.405(9) . ?
O9 C58 1.486(6) . ?
O10 C64 1.457(12) . ?
O10 C67 1.420(10) . ?
C10 C11 1.437(9) . ?
C10 C15 1.424(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.435(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.508(9) . ?
C16 C18 1.515(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.490(12) . ?
C19 C21 1.476(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.519(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 C23 1.397(8) . ?
C24 C25 1.438(8) . ?
C24 C29 1.459(8) . ?
C23 C36 1.413(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(8) . ?
C29 C30 1.417(8) . ?
C30 C31 1.383(8) . ?
C31 C32 1.442(7) . ?
C31 C36 1.433(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.413(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.353(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.439(8) . ?
C37 H37 1.0000 . ?
C37 C38 1.546(16) . ?
C37 C39 1.396(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.518(10) . ?
C40 C42 1.501(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(8) . ?
C44 C45 1.403(8) . ?
C44 C57 1.405(8) . ?
C45 C46 1.423(8) . ?
C45 C50 1.448(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.363(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.436(9) . ?
C50 C51 1.396(9) . ?
C51 C52 1.370(10) . ?
C52 C53 1.427(9) . ?
C52 C57 1.467(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.354(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.373(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.419(9) . ?
C58 H58 1.0000 . ?
C58 C59 1.501(9) . ?
C58 C60 1.497(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.495(10) . ?
C61 C63 1.498(9) . ?
C61 O8 1.481(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.484(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.512(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.494(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
